(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium

C65H84ClN9O5+2 — CID 161148608

IUPAC(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium
SMILESCC1(C)C2=CC([NH2+]CCCC(=O)CCCOCCOCCCCCCCl)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=CC([NH2+]CCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21
InChIInChI=1S/C34H37N7O2.C31H45ClN2O3/c1-34(2)28-17-25(35)12-10-23(28)16-24-11-13-26(18-29(24)34)37-15-3-4-27(42)14-9-21-5-7-22(8-6-21)19-43-32-30-31(39-20-38-30)40-33(36)41-32;1-31(2)29-22-26(33)13-11-24(29)21-25-12-14-27(23-30(25)31)34-16-7-9-28(35)10-8-18-37-20-19-36-17-6-4-3-5-15-32/h5-8,10-13,16-18,20,26,37H,3-4,9,14-15,19,35H2,1-2H3,(H3,36,38,39,40,41);11-14,21-23,27,34H,3-10,15-20,33H2,1-2H3/p+2
InChIKeyUOJPALKRIJYCFC-UHFFFAOYSA-P
MW1106.90 g/mol
LogP9.51
Rot. Bonds29

About (7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium

(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium (PubChem CID 161148608) has the molecular formula C65H84ClN9O5+2 and a molecular weight of 1106.90 g/mol. Its IUPAC name is (7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium.

Molecular Properties

Compound Name(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium
PubChem CID161148608
Molecular FormulaC65H84ClN9O5+2
Molecular Weight1106.90 g/mol
Exact Mass1105.63
IUPAC Name(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium
SMILESCC1(C)C2=CC([NH2+]CCCC(=O)CCCOCCOCCCCCCCl)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=CC([NH2+]CCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21
InChIInChI=1S/C34H37N7O2.C31H45ClN2O3/c1-34(2)28-17-25(35)12-10-23(28)16-24-11-13-26(18-29(24)34)37-15-3-4-27(42)14-9-21-5-7-22(8-6-21)19-43-32-30-31(39-20-38-30)40-33(36)41-32;1-31(2)29-22-26(33)13-11-24(29)21-25-12-14-27(23-30(25)31)34-16-7-9-28(35)10-8-18-37-20-19-36-17-6-4-3-5-15-32/h5-8,10-13,16-18,20,26,37H,3-4,9,14-15,19,35H2,1-2H3,(H3,36,38,39,40,41);11-14,21-23,27,34H,3-10,15-20,33H2,1-2H3/p+2
InChIKeyUOJPALKRIJYCFC-UHFFFAOYSA-P
XLogP9.51
TPSA227.57 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001106.90
LogP ≤ 59.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium?
The IUPAC name of (7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium (CID 161148608) is (7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium.
What is the SMILES notation for (7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium?
The canonical SMILES for (7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium is CC1(C)C2=CC([NH2+]CCCC(=O)CCCOCCOCCCCCCCl)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=CC([NH2+]CCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21.
What is the InChIKey of (7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium?
The InChIKey is UOJPALKRIJYCFC-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H37N7O2.C31H45ClN2O3/c1-34(2)28-17-25(35)12-10-23(28)16-24-11-13-26(18-29(24)34)37-15-3-4-27(42)14-9-21-5-7-22(8-6-21)19-43-32-30-31(39-20-38-30)40-33(36)41-32;1-31(2)29-22-26(33)13-11-24(29)21-25-12-14-27(23-30(25)31)34-16-7-9-28(35)10-8-18-37-20-19-36-17-6-4-3-5-15-32/h5-8,10-13,16-18,20,26,37H,3-4,9,14-15,19,35H2,1-2H3,(H3,36,38,39,40,41);11-14,21-23,27,34H,3-10,15-20,33H2,1-2H3/p+2.
What are the key properties of (7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium?
(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium has a molecular weight of 1106.90 g/mol, XLogP of 9.51, 29 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium is sourced from PubChem (CID 161148608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).